(E)-N-tert-butyl-1-phenylmethenimine oxide

• ChemBase ID: 180550
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C(=[N+](\[O-])/C(C)(C)C)/c1ccccc1
• Canonical SMILES: CC(/[N+](=C\c1ccccc1)/[O-])(C)C
• InChI: InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b12-9+
• InChIKey: IYSYLWYGCWTJSG-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-tert-butyl-1-phenylmethenimine oxide
• IUPAC Traditional name: (E)-N-tert-butyl-1-phenylmethenimine oxide
• Synonyms: N-tert-Butyl-alpha-phenylnitrone

Database IDs

• CAS Number: 3376-24-7
• PubChem SID: 164236460
• PubChem CID: 10313352

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.659285
• LogD (pH = 7.4): 2.6592858
• Log P: 2.6592858
• Molar Refractivity: 56.8585 cm^3
• Polarizability: 20.817497 Å^3
• Polar Surface Area: 28.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true